N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 615850
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N6O3/c1-3-11(12-8-21-6-4-5-17-15(21)19-12)18-13(23)9-22-7-10(2)14(24)20-16(22)25/h4-8,11H,3,9H2,1-2H3,(H,18,23)(H,20,24,25)
• InChIKey: CJUNJJLOCSBCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.000811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6110893
• LogD (pH = 7.4): -0.6111546
• Log P: -0.61006695
• Molar Refractivity: 89.8665 cm^3
• Polarizability: 33.567047 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.48
• Polar Surface Area: 114.15 Å^2
• Rotatable Bonds: 5